70529426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 13 13 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 8 10 11 14 34 14 16 8 11 12 9 16 26 9 24 11 25 12 13 14 15 27 28 29 30 31 17 18 32 33 19 20 21 35 22 36 23 37 23 38 39 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 1 6 9 24 1 1 9 7 8 11 25 3 1 10 1 12 13 14 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9.2365 6.5715 10.5287 11.5468 5.3442 8.2854 6.5715 8.2854 7.2771 9.8242 7.2771 9.2365 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 3.6721 3.2273 2.7056 2.2608 2 8.1542 6.7041 6.7332 10.2688 11.1349 10.9977 9.1306 10.1519 5.408 4.6385 11.0303 4.1096 3.389 2.544 1.8233 1.4008 0.631 -1.3907 1.4043 0.003 -0.1876 -0.678 1.0347 0.322 0.3261 -0.178 -0.6822 -0.9871 -0.7658 0.4097 -1.9381 0.7778 1.4864 1.2296 0.2642 1.9381 0.0073 1.6813 0.7159 1.1618 0.0894 1.6332 -1.2674 -1.1302 -0.2642 -2.3989 -2.067 1.841 2.0488 1.7687 -0.1751 2.5367 -0.5912 2.1206 0.5567 6 3 3 8 8 8 8 8 8 8 9 10 18 18 19 20 21 22 24 7 13 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 572 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C28C5D804B20883C00208880225D2580002000060021008888188008808603AA0953194600022D600A888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-methyl-2-methylene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-methyl-2-methylene-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-methyl-2-methylidene-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-3-methyl-2-methylidene-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-7-keto-3-methyl-2-methylene-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H16N2O4S/c1-9-16(2,15(21)22)23-14-12(13(20)18(9)14)17-11(19)8-10-6-4-3-5-7-10/h3-7,12,14H,1,8H2,2H3,(H,17,19)(H,21,22)/t12?,14-,16?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYWAUIBARURSTF-CXOJTPOUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.08307817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H16N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=C)N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=C)N2[C@H](S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.08307817 23 3 1 2 0 0 0 0 1 -1